Physical properties and characterization of the binary clathrate hydrate with methane + 1,1,1,3,3-Pentafluoropropane (HFC-245fa) + Water

Masamichi Kodera, Tomoyuki Matsueda, Rodion V. Belosludov, Ravil K. Zhdanov, Vladimir R. Belosludov, Satoshi Takeya, Saman Alavi, Ryo Ohmura

研究成果: Article査読

4 被引用数 (Scopus)

抄録

This paper reports the thermodynamic and crystallographic properties of the binary clathrate hydrate with methane + 1,1,1,3,3-pentafluoropropane (HFC-245fa) by phase equilibrium measurements, powder X-ray diffraction (PXRD) measurements, and first-principles and thermodynamic calculations. The four-phase (methane gas + water liquid + HFC-245fa liquid + hydrate) equilibrium conditions are lower in pressure by approximately 2−3 MPa than those of the methane + trans-1,3,3,3tetrafluoropropene [HFO-1234ze(E)] hydrates at each temperature from 274.5 to 282.17 K, in spite of the similar molecular structure of HFC-245fa and HFO-1234ze(E). The crystallographic structure of the hydrate with methane + HFC-245fa was identified to be structure II by the PXRD measurement; although because of its molecular length, HFC-245fa would be expected to be encapsulated into a 51268 cage of structure H hydrate. First-principles calculations revealed that these thermodynamic and crystallographic phenomena are the result of two physical factors. First, the total HFC-245fa−water interactions in the cages are stronger than the HFO-1234ze(E)−water interactions due to the presence of more fluorine atoms at the two edge groups in the HFC-245fa molecule and the resulting higher dipole moment of HFC-245fa, and second, the HFC-245fa−HFC-245fa interaction is more greatly enhanced by the presence of methane compared to the HFO-1234ze(E)−HFO-1234ze(E) interactions.

本文言語English
ページ(範囲)20736-20745
ページ数10
ジャーナルJournal of Physical Chemistry C
124
38
DOI
出版ステータスPublished - 2020 9月 24

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • エネルギー(全般)
  • 物理化学および理論化学
  • 表面、皮膜および薄膜

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